Compound Detail
CHEMBL303437
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N=C(N)N1CCC[C@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)[C@@H]2C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL303437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHCQLMSOTXBNCN-AKFKNWHVSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
1.96
ALogP
5
HBA
3
HBD
151.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 5.24 | 5.24 | 5760.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 48.0 | hr | - |
| T1/2 | 17.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | IC50 | = | 1.7 | nM | 8.77 | Inhibitory activity against human tryptase | 15081015 |
| Serine protease 1 | IC50 | = | 5760.0 | nM | 5.24 | Inhibitory activity against bovine trypsin | 15081015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372541 | 10.1016/s0960-894x(02)00689-3 | Unchecked | 5 |
| 12372541 | 10.1016/s0960-894x(02)00689-3 | No relevant target | 2 |
| 12372541 | 10.1016/s0960-894x(02)00689-3 | Tryptase | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Tryptase | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Serine protease 1 | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Unchecked | 1 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Tryptase | 1 |
| 20970895 | 10.1016/j.ejmech.2010.09.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine